1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide

C13H18N2O2 — CID 80602493

IUPAC1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC2CC3CCC2O3)C1
InChIInChI=1S/C13H18N2O2/c1-8-5-13(6-8,7-14)12(16)15-10-4-9-2-3-11(10)17-9/h8-11H,2-6H2,1H3,(H,15,16)
InChIKeyTUCUXMZFHHBYEZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.36
Rot. Bonds2

About 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide

1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide (PubChem CID 80602493) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide
PubChem CID80602493
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC2CC3CCC2O3)C1
InChIInChI=1S/C13H18N2O2/c1-8-5-13(6-8,7-14)12(16)15-10-4-9-2-3-11(10)17-9/h8-11H,2-6H2,1H3,(H,15,16)
InChIKeyTUCUXMZFHHBYEZ-UHFFFAOYSA-N
XLogP1.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide (CID 80602493) is 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)NC2CC3CCC2O3)C1.
What is the InChIKey of 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is TUCUXMZFHHBYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-5-13(6-8,7-14)12(16)15-10-4-9-2-3-11(10)17-9/h8-11H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80602493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).